Stability and IR spectra of isomers of C60F48

被引：22

作者：

Austin, SJ ^{[1
]}

Fowler, PW ^{[1
]}

Sandall, JPB ^{[1
]}

Zerbetto, F ^{[1
]}

机构：

[1] UNIV BOLOGNA,DIPARTIMENTO CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1996年 / 02期

关键词：

D O I：

10.1039/p29960000155

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Structural optimisations at the MNDO level for all nine isomers compatible with the published eight-line F-19 NMR spectrum of C60F48 favour a chiral structure of D-3 symmetry and its isoenergetic meso form by a margin of at least 175 kJ mol(-1); both low-energy isomers would have 10-line C-13 NMR signatures if fully F-19-decoupled, and their IR spectra are predicted to be closely similar.

引用

页码：155 / 157

页数：3

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